[2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] 4-methyl-3-nitro-benzenesulfonate

Systemtic Name: [2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] 4-methyl-3-nitro-benzenesulfonate Openeye Name: [2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] 4-methyl-3-nitro-benzenesulfonate CAS Name: 4-methyl-3-nitrobenzenesulfonic acid [2-methoxy-4-[(Z)-(4-methyl-1-piperazin-4-iumyl)iminomethyl]phenyl] ester IUPAC Name: [2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] 4-methyl-3-nitrobenzenesulfonate Traditional Name: 4-methyl-3-nitro-benzenesulfonic acid [2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] ester Formula: C20H25N4O6S+ MolecularWeight: 449.5007

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C=NN3CC[NH+](CC3)C)OC)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)/C=N\N3CC[NH+](CC3)C)OC)[N+](=O)[O-]

InChI

InChI=1S/C20H24N4O6S/c1-15-4-6-17(13-18(15)24(25)26)31(27,28)30-19-7-5-16(12-20(19)29-3)14-21-23-10-8-22(2)9-11-23/h4-7,12-14H,8-11H2,1-3H3/p+1/b21-14-